10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile

C28H11N5 — CID 139436030

IUPAC10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile
SMILESN#Cc1c(C#N)c(C#N)c2c(c1C#N)c1ccc3ccccc3c1c1c3ccccc3cn21
InChIInChI=1S/C28H11N5/c29-11-21-22(12-30)24(14-32)28-26(23(21)13-31)20-10-9-16-5-1-3-7-18(16)25(20)27-19-8-4-2-6-17(19)15-33(27)28/h1-10,15H
InChIKeyHKKPLNGFQSYOGZ-UHFFFAOYSA-N
MW417.43 g/mol
LogP6.04
Rot. Bonds

About 10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile

10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile (PubChem CID 139436030) has the molecular formula C28H11N5 and a molecular weight of 417.43 g/mol. Its IUPAC name is 10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile.

Molecular Properties

Compound Name10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile
PubChem CID139436030
Molecular FormulaC28H11N5
Molecular Weight417.43 g/mol
Exact Mass417.10
IUPAC Name10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile
SMILESN#Cc1c(C#N)c(C#N)c2c(c1C#N)c1ccc3ccccc3c1c1c3ccccc3cn21
InChIInChI=1S/C28H11N5/c29-11-21-22(12-30)24(14-32)28-26(23(21)13-31)20-10-9-16-5-1-3-7-18(16)25(20)27-19-8-4-2-6-17(19)15-33(27)28/h1-10,15H
InChIKeyHKKPLNGFQSYOGZ-UHFFFAOYSA-N
XLogP6.04
TPSA99.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile?
The IUPAC name of 10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile (CID 139436030) is 10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile.
What is the SMILES notation for 10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile?
The canonical SMILES for 10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile is N#Cc1c(C#N)c(C#N)c2c(c1C#N)c1ccc3ccccc3c1c1c3ccccc3cn21.
What is the InChIKey of 10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile?
The InChIKey is HKKPLNGFQSYOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H11N5/c29-11-21-22(12-30)24(14-32)28-26(23(21)13-31)20-10-9-16-5-1-3-7-18(16)25(20)27-19-8-4-2-6-17(19)15-33(27)28/h1-10,15H.
What are the key properties of 10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile?
10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile has a molecular weight of 417.43 g/mol, XLogP of 6.04, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile is sourced from PubChem (CID 139436030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).